1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-(4-methoxy-2,3,5-triphenylphenyl)-2,3,6-triphenylphenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid

C66H46F8O8S2 — CID 58983602

IUPAC1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-(4-methoxy-2,3,5-triphenylphenyl)-2,3,6-triphenylphenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid
SMILESCOc1c(-c2ccccc2)cc(-c2cc(-c3ccccc3)c(Oc3ccc(S(=O)(=O)c4ccc(C)c(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)c4)cc3)c(-c3ccccc3)c2-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C66H46F8O8S2/c1-42-33-36-51(39-56(42)63(67,68)64(69,70)82-65(71,72)66(73,74)84(77,78)79)83(75,76)50-37-34-49(35-38-50)81-62-53(44-23-11-4-12-24-44)41-55(58(46-27-15-6-16-28-46)60(62)48-31-19-8-20-32-48)54-40-52(43-21-9-3-10-22-43)61(80-2)59(47-29-17-7-18-30-47)57(54)45-25-13-5-14-26-45/h3-41H,1-2H3,(H,77,78,79)
InChIKeyAAKRMQLRKILKSS-UHFFFAOYSA-N
MW1183.20 g/mol
LogP18.07
Rot. Bonds18

About 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-(4-methoxy-2,3,5-triphenylphenyl)-2,3,6-triphenylphenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid

1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-(4-methoxy-2,3,5-triphenylphenyl)-2,3,6-triphenylphenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid (PubChem CID 58983602) has the molecular formula C66H46F8O8S2 and a molecular weight of 1183.20 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-(4-methoxy-2,3,5-triphenylphenyl)-2,3,6-triphenylphenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-(4-methoxy-2,3,5-triphenylphenyl)-2,3,6-triphenylphenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid
PubChem CID58983602
Molecular FormulaC66H46F8O8S2
Molecular Weight1183.20 g/mol
Exact Mass1182.25
IUPAC Name1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-(4-methoxy-2,3,5-triphenylphenyl)-2,3,6-triphenylphenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid
SMILESCOc1c(-c2ccccc2)cc(-c2cc(-c3ccccc3)c(Oc3ccc(S(=O)(=O)c4ccc(C)c(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)c4)cc3)c(-c3ccccc3)c2-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C66H46F8O8S2/c1-42-33-36-51(39-56(42)63(67,68)64(69,70)82-65(71,72)66(73,74)84(77,78)79)83(75,76)50-37-34-49(35-38-50)81-62-53(44-23-11-4-12-24-44)41-55(58(46-27-15-6-16-28-46)60(62)48-31-19-8-20-32-48)54-40-52(43-21-9-3-10-22-43)61(80-2)59(47-29-17-7-18-30-47)57(54)45-25-13-5-14-26-45/h3-41H,1-2H3,(H,77,78,79)
InChIKeyAAKRMQLRKILKSS-UHFFFAOYSA-N
XLogP18.07
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001183.20
LogP ≤ 518.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-(4-methoxy-2,3,5-triphenylphenyl)-2,3,6-triphenylphenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-(4-methoxy-2,3,5-triphenylphenyl)-2,3,6-triphenylphenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-(4-methoxy-2,3,5-triphenylphenyl)-2,3,6-triphenylphenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid (CID 58983602) is 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-(4-methoxy-2,3,5-triphenylphenyl)-2,3,6-triphenylphenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-(4-methoxy-2,3,5-triphenylphenyl)-2,3,6-triphenylphenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-(4-methoxy-2,3,5-triphenylphenyl)-2,3,6-triphenylphenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid is COc1c(-c2ccccc2)cc(-c2cc(-c3ccccc3)c(Oc3ccc(S(=O)(=O)c4ccc(C)c(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)c4)cc3)c(-c3ccccc3)c2-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-(4-methoxy-2,3,5-triphenylphenyl)-2,3,6-triphenylphenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid?
The InChIKey is AAKRMQLRKILKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46F8O8S2/c1-42-33-36-51(39-56(42)63(67,68)64(69,70)82-65(71,72)66(73,74)84(77,78)79)83(75,76)50-37-34-49(35-38-50)81-62-53(44-23-11-4-12-24-44)41-55(58(46-27-15-6-16-28-46)60(62)48-31-19-8-20-32-48)54-40-52(43-21-9-3-10-22-43)61(80-2)59(47-29-17-7-18-30-47)57(54)45-25-13-5-14-26-45/h3-41H,1-2H3,(H,77,78,79).
What are the key properties of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-(4-methoxy-2,3,5-triphenylphenyl)-2,3,6-triphenylphenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-(4-methoxy-2,3,5-triphenylphenyl)-2,3,6-triphenylphenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid has a molecular weight of 1183.20 g/mol, XLogP of 18.07, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-(4-methoxy-2,3,5-triphenylphenyl)-2,3,6-triphenylphenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid is sourced from PubChem (CID 58983602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).